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PairMap2: A Web Application for Intermediate-Molecule Insertion in Relative Binding Free Energy Calculations

Kairi Furui1, Masahito Ohue1

  • 1Department of Computer Science, School of Computing, Institute of Science Tokyo, Yokohama, Japan.

Molecular Informatics
|August 10, 2026
PubMed
Summary

PairMap2 is a web tool that speeds up relative binding free energy calculations by improving intermediate-molecule insertion. This computational chemistry application helps predict ligand binding more reliably and efficiently.

Keywords:
cheminformaticsdrug discoveryfree energy perturbationmaximum common substructureweb application

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